Compound Detail
CHEMBL3425903
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CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)ccc21.[I-]
Basic Information
| ChEMBL ID | CHEMBL3425903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMQQXAWYCBFCAB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3559255 |
| Active Moiety | CHEMBL3559255 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
5.71
ALogP
3
HBA
0
HBD
15.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.16
IC50 2 meas. best 4.97
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 700.0 | nM | 6.16 | Binding affinity to ADAM10 A10-mutant RNA QGRS (unknown origin) by microscale th... | 25822852 |
| Unchecked | Kd | = | 4900.0 | nM | 5.31 | Binding affinity to ADAM10 A10-RNA QGRS (unknown origin) by microscale thermopho... | 25822852 |
| Unchecked | Kd | = | 6100.0 | nM | 5.21 | Binding affinity to 5'-end biotinylated ADAM10 A10-RNA QGRS (unknown origin) by ... | 25822852 |
| ADMET | IC50 | = | 10700.0 | nM | 4.97 | Toxicity against APP expressing HEK cells assessed as reduction in cell viabilit... | 25822852 |
| HeLa | IC50 | = | 20900.0 | nM | 4.68 | Toxicity against human HeLa cells assessed as reduction in cell viability after ... | 25822852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25822852 | 10.1021/acs.jmedchem.5b00139 | Unchecked | 34 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | HEK293 | 5 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | HeLa | 3 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | ADMET | 2 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
Data from ChEMBL 36 via Core Engine